7BB9

Crystal structure of Lugdulysin E242Q Y315F mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-X
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-29
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.5418
Spacegroup name	P 4 21 2
Unit cell lengths	96.250, 96.250, 84.170
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.080 - 1.970
Rwork	0.190
R-free	0.24000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7bb8
RMSD bond length	0.007
RMSD bond angle	0.805
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (v1.17)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.080	2.037
High resolution limit [Å]	1.967	1.967
Number of reflections	28567	2679
<I/σ(I)>	6.13
Completeness [%]	99.3	93.66
Redundancy	19
CC(1/2)	0.991	0.307

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	293	0.1 M Tris-Bicine pH 8.5; 12.5% v/v MPD; 12.5% PEG 1000; 12.5% w/v PEG 3350; 30 mM Magnesium chloride hexahydrate; 30 mM Calcium chloride dihydrate